2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C22H20FN3O5 — CID 155561626

IUPAC2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESNC(=O)C[C@H]1COc2cc(F)c(C3CC3)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20FN3O5/c23-15-8-19-17(7-14(15)11-1-2-11)26(13(9-30-19)6-20(24)27)22(29)12-3-4-18-16(5-12)25-21(28)10-31-18/h3-5,7-8,11,13H,1-2,6,9-10H2,(H2,24,27)(H,25,28)/t13-/m0/s1
InChIKeyNFAZOJQFTSWUIF-ZDUSSCGKSA-N
MW425.42 g/mol
LogP2.32
Rot. Bonds4

About 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 155561626) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID155561626
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESNC(=O)C[C@H]1COc2cc(F)c(C3CC3)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20FN3O5/c23-15-8-19-17(7-14(15)11-1-2-11)26(13(9-30-19)6-20(24)27)22(29)12-3-4-18-16(5-12)25-21(28)10-31-18/h3-5,7-8,11,13H,1-2,6,9-10H2,(H2,24,27)(H,25,28)/t13-/m0/s1
InChIKeyNFAZOJQFTSWUIF-ZDUSSCGKSA-N
XLogP2.32
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Azd-9977
CID 118599727
[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 135567451
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
US10017502, Example 6b
CID 118599769
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
[(3R)-7-fluoro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
CID 155529443
2-[(3S)-7-chloro-6-(2-methylpropyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 155535034
6-[(3R)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155564467
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid phenylamide
CID 1442281
4-Cyanomethyl-2,2-dimethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid cyclohexylamide
CID 3222914
2,2-Dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-yl-ethyl)-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylic acid isopropylamide
CID 3223043

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 155561626) is 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is NC(=O)C[C@H]1COc2cc(F)c(C3CC3)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is NFAZOJQFTSWUIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20FN3O5/c23-15-8-19-17(7-14(15)11-1-2-11)26(13(9-30-19)6-20(24)27)22(29)12-3-4-18-16(5-12)25-21(28)10-31-18/h3-5,7-8,11,13H,1-2,6,9-10H2,(H2,24,27)(H,25,28)/t13-/m0/s1.
What are the key properties of 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 425.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-cyclopropyl-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 155561626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).